CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	TD	¹A₁

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-386.796925
Energy at 298.15K	-386.817931
HF Energy	-385.890649
Nuclear repulsion energy	592.375923

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2934	0.00
2	A₁	3051	2902	0.00
3	A₁	1596	1518	0.00
4	A₁	1071	1019	0.00
5	A₁	753	716	0.00
6	A₂	1190	1132	0.00
7	E	3052	2903	0.00
7	E	3052	2903	0.00
8	E	1564	1488	0.00
8	E	1564	1488	0.00
9	E	1442	1371	0.00
9	E	1442	1371	0.00
10	E	1296	1233	0.00
10	E	1296	1233	0.00
11	E	916	871	0.00
11	E	916	871	0.00
12	E	413	392	0.00
12	E	413	392	0.00
13	T₁	3098	2947	0.00
13	T₁	3098	2947	0.00
13	T₁	3098	2947	0.00
14	T₁	1419	1350	0.00
14	T₁	1419	1350	0.00
14	T₁	1419	1350	0.00
15	T₁	1348	1282	0.00
15	T₁	1348	1282	0.00
15	T₁	1348	1282	0.00
16	T₁	1186	1128	0.00
16	T₁	1186	1128	0.00
16	T₁	1186	1128	0.00
17	T₁	1069	1017	0.00
17	T₁	1069	1017	0.00
17	T₁	1069	1017	0.00
18	T₁	920	875	0.00
18	T₁	920	875	0.00
18	T₁	920	875	0.00
19	T₁	314	299	0.00
19	T₁	314	299	0.00
19	T₁	314	299	0.00
20	T₂	3105	2953	59.34
20	T₂	3105	2953	59.34
20	T₂	3105	2953	59.34
21	T₂	3076	2926	89.56
21	T₂	3076	2926	89.56
21	T₂	3076	2926	89.56
22	T₂	3051	2903	26.56
22	T₂	3051	2903	26.56
22	T₂	3051	2903	26.56
23	T₂	1575	1499	11.01
23	T₂	1575	1499	11.01
23	T₂	1575	1499	11.01
24	T₂	1439	1369	0.56
24	T₂	1439	1369	0.56
24	T₂	1439	1369	0.56
25	T₂	1359	1293	0.16
25	T₂	1359	1293	0.16
25	T₂	1359	1293	0.16
26	T₂	1150	1094	3.64
26	T₂	1150	1094	3.64
26	T₂	1150	1094	3.64
27	T₂	994	946	1.70
27	T₂	994	946	1.70
27	T₂	994	946	1.70
28	T₂	795	756	0.50
28	T₂	795	756	0.50
28	T₂	795	756	0.50
29	T₂	651	620	0.00
29	T₂	651	620	0.00
29	T₂	651	620	0.00
30	T₂	443	422	0.04
30	T₂	443	422	0.04
30	T₂	443	422	0.04

Unscaled Zero Point Vibrational Energy (zpe) 54542.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 51886.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G*

A	B	C
0.05534	0.05534	0.05534

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.897	0.897	0.897
C2	-0.897	-0.897	0.897
C3	-0.897	0.897	-0.897
C4	0.897	-0.897	-0.897
C5	0.000	0.000	1.792
C6	0.000	0.000	-1.792
C7	0.000	1.792	0.000
C8	0.000	-1.792	0.000
C9	1.792	0.000	0.000
C10	-1.792	0.000	0.000
H11	1.532	1.532	1.532
H12	-1.532	-1.532	1.532
H13	-1.532	1.532	-1.532
H14	1.532	-1.532	-1.532
H15	2.438	-0.629	0.629
H16	2.438	0.629	-0.629
H17	-2.438	-0.629	-0.629
H18	-2.438	0.629	0.629
H19	-0.629	2.438	0.629
H20	0.629	2.438	-0.629
H21	0.629	-2.438	0.629
H22	-0.629	-2.438	-0.629
H23	-0.629	0.629	2.438
H24	0.629	-0.629	2.438
H25	0.629	0.629	-2.438
H26	-0.629	-0.629	-2.438

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		2.5382	2.5382	2.5382	1.5525	2.9734	1.5525	2.9734	1.5525	2.9734	1.0989	3.4935	3.4935	3.4935	2.1852	2.1852	3.9729	3.3566	2.1852	2.1852	3.3566	3.9729	2.1852	2.1852	3.3566	3.9729
C2	2.5382		2.5382	2.5382	1.5525	2.9734	2.9734	1.5525	2.9734	1.5525	3.4935	1.0989	3.4935	3.4935	3.3566	3.9729	2.1852	2.1852	3.3566	3.9729	2.1852	2.1852	2.1852	2.1852	3.9729	3.3566
C3	2.5382	2.5382		2.5382	2.9734	1.5525	1.5525	2.9734	2.9734	1.5525	3.4935	3.4935	1.0989	3.4935	3.9729	3.3566	2.1852	2.1852	2.1852	2.1852	3.9729	3.3566	3.3566	3.9729	2.1852	2.1852
C4	2.5382	2.5382	2.5382		2.9734	1.5525	2.9734	1.5525	1.5525	2.9734	3.4935	3.4935	3.4935	1.0989	2.1852	2.1852	3.3566	3.9729	3.9729	3.3566	2.1852	2.1852	3.9729	3.3566	2.1852	2.1852
C5	1.5525	1.5525	2.9734	2.9734		3.5833	2.5337	2.5337	2.5337	2.5337	2.1819	2.1819	3.9672	3.9672	2.7730	3.4927	3.4927	2.7730	2.7730	3.4927	2.7730	3.4927	1.0997	1.0997	4.3219	4.3219
C6	2.9734	2.9734	1.5525	1.5525	3.5833		2.5337	2.5337	2.5337	2.5337	3.9672	3.9672	2.1819	2.1819	3.4927	2.7730	2.7730	3.4927	3.4927	2.7730	3.4927	2.7730	4.3219	4.3219	1.0997	1.0997
C7	1.5525	2.9734	1.5525	2.9734	2.5337	2.5337		3.5833	2.5337	2.5337	2.1819	3.9672	2.1819	3.9672	3.4927	2.7730	3.4927	2.7730	1.0997	1.0997	4.3219	4.3219	2.7730	3.4927	2.7730	3.4927
C8	2.9734	1.5525	2.9734	1.5525	2.5337	2.5337	3.5833		2.5337	2.5337	3.9672	2.1819	3.9672	2.1819	2.7730	3.4927	2.7730	3.4927	4.3219	4.3219	1.0997	1.0997	3.4927	2.7730	3.4927	2.7730
C9	1.5525	2.9734	2.9734	1.5525	2.5337	2.5337	2.5337	2.5337		3.5833	2.1819	3.9672	3.9672	2.1819	1.0997	1.0997	4.3219	4.3219	3.4927	2.7730	2.7730	3.4927	3.4927	2.7730	2.7730	3.4927
C10	2.9734	1.5525	1.5525	2.9734	2.5337	2.5337	2.5337	2.5337	3.5833		3.9672	2.1819	2.1819	3.9672	4.3219	4.3219	1.0997	1.0997	2.7730	3.4927	3.4927	2.7730	2.7730	3.4927	3.4927	2.7730
H11	1.0989	3.4935	3.4935	3.4935	2.1819	3.9672	2.1819	3.9672	2.1819	3.9672		4.3327	4.3327	4.3327	2.5111	2.5111	5.0098	4.1697	2.5111	2.5111	4.1697	5.0098	2.5111	2.5111	4.1697	5.0098
H12	3.4935	1.0989	3.4935	3.4935	2.1819	3.9672	3.9672	2.1819	3.9672	2.1819	4.3327		4.3327	4.3327	4.1697	5.0098	2.5111	2.5111	4.1697	5.0098	2.5111	2.5111	2.5111	2.5111	5.0098	4.1697
H13	3.4935	3.4935	1.0989	3.4935	3.9672	2.1819	2.1819	3.9672	3.9672	2.1819	4.3327	4.3327		4.3327	5.0098	4.1697	2.5111	2.5111	2.5111	2.5111	5.0098	4.1697	4.1697	5.0098	2.5111	2.5111
H14	3.4935	3.4935	3.4935	1.0989	3.9672	2.1819	3.9672	2.1819	2.1819	3.9672	4.3327	4.3327	4.3327		2.5111	2.5111	4.1697	5.0098	5.0098	4.1697	2.5111	2.5111	5.0098	4.1697	2.5111	2.5111
H15	2.1852	3.3566	3.9729	2.1852	2.7730	3.4927	3.4927	2.7730	1.0997	4.3219	2.5111	4.1697	5.0098	2.5111		1.7798	5.0352	5.0352	4.3373	3.7763	2.5575	3.7763	3.7763	2.5575	3.7763	4.3373
H16	2.1852	3.9729	3.3566	2.1852	3.4927	2.7730	2.7730	3.4927	1.0997	4.3219	2.5111	5.0098	4.1697	2.5111	1.7798		5.0352	5.0352	3.7763	2.5575	3.7763	4.3373	4.3373	3.7763	2.5575	3.7763
H17	3.9729	2.1852	2.1852	3.3566	3.4927	2.7730	3.4927	2.7730	4.3219	1.0997	5.0098	2.5111	2.5111	4.1697	5.0352	5.0352		1.7798	3.7763	4.3373	3.7763	2.5575	3.7763	4.3373	3.7763	2.5575
H18	3.3566	2.1852	2.1852	3.9729	2.7730	3.4927	2.7730	3.4927	4.3219	1.0997	4.1697	2.5111	2.5111	5.0098	5.0352	5.0352	1.7798		2.5575	3.7763	4.3373	3.7763	2.5575	3.7763	4.3373	3.7763
H19	2.1852	3.3566	2.1852	3.9729	2.7730	3.4927	1.0997	4.3219	3.4927	2.7730	2.5111	4.1697	2.5111	5.0098	4.3373	3.7763	3.7763	2.5575		1.7798	5.0352	5.0352	2.5575	3.7763	3.7763	4.3373
H20	2.1852	3.9729	2.1852	3.3566	3.4927	2.7730	1.0997	4.3219	2.7730	3.4927	2.5111	5.0098	2.5111	4.1697	3.7763	2.5575	4.3373	3.7763	1.7798		5.0352	5.0352	3.7763	4.3373	2.5575	3.7763
H21	3.3566	2.1852	3.9729	2.1852	2.7730	3.4927	4.3219	1.0997	2.7730	3.4927	4.1697	2.5111	5.0098	2.5111	2.5575	3.7763	3.7763	4.3373	5.0352	5.0352		1.7798	3.7763	2.5575	4.3373	3.7763
H22	3.9729	2.1852	3.3566	2.1852	3.4927	2.7730	4.3219	1.0997	3.4927	2.7730	5.0098	2.5111	4.1697	2.5111	3.7763	4.3373	2.5575	3.7763	5.0352	5.0352	1.7798		4.3373	3.7763	3.7763	2.5575
H23	2.1852	2.1852	3.3566	3.9729	1.0997	4.3219	2.7730	3.4927	3.4927	2.7730	2.5111	2.5111	4.1697	5.0098	3.7763	4.3373	3.7763	2.5575	2.5575	3.7763	3.7763	4.3373		1.7798	5.0352	5.0352
H24	2.1852	2.1852	3.9729	3.3566	1.0997	4.3219	3.4927	2.7730	2.7730	3.4927	2.5111	2.5111	5.0098	4.1697	2.5575	3.7763	4.3373	3.7763	3.7763	4.3373	2.5575	3.7763	1.7798		5.0352	5.0352
H25	3.3566	3.9729	2.1852	2.1852	4.3219	1.0997	2.7730	3.4927	2.7730	3.4927	4.1697	5.0098	2.5111	2.5111	3.7763	2.5575	3.7763	4.3373	3.7763	2.5575	4.3373	3.7763	5.0352	5.0352		1.7798
H26	3.9729	3.3566	2.1852	2.1852	4.3219	1.0997	3.4927	2.7730	3.4927	2.7730	5.0098	4.1697	2.5111	2.5111	4.3373	3.7763	2.5575	3.7763	4.3373	3.7763	3.7763	2.5575	5.0352	5.0352	1.7798

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.659	C1	C5	H23	109.779
C1	C5	H24	109.779	C1	C7	C3	109.659
C1	C7	H19	109.779	C1	C7	H20	109.779
C1	C9	C4	109.659	C1	C9	H15	109.779
C1	C9	H16	109.779	C2	C5	H23	109.779
C2	C5	H24	109.779	C2	C8	C4	109.659
C2	C8	H21	109.779	C2	C8	H22	109.779
C2	C10	C3	109.659	C2	C10	H17	109.779
C2	C10	H18	109.779	C3	C6	C4	109.659
C3	C6	H25	109.779	C3	C6	H26	109.779
C3	C7	H19	109.779	C3	C7	H20	109.779
C3	C10	H17	109.779	C3	C10	H18	109.779
C4	C6	H25	109.779	C4	C6	H26	109.779
C4	C8	H21	109.779	C4	C8	H22	109.779
C4	C9	H15	109.779	C4	C9	H16	109.779
C5	C1	C7	109.377	C5	C1	C9	109.377
C5	C1	H11	109.565	C5	C2	C8	109.377
C5	C2	C10	109.377	C5	C2	H12	109.565
C6	C3	C7	109.377	C6	C3	C10	109.377
C6	C3	H13	109.565	C6	C4	C8	109.377
C6	C4	C9	109.377	C6	C4	H14	109.565
C7	C1	C9	109.377	C7	C1	H11	109.565
C7	C3	C10	109.377	C7	C3	H13	109.565
C8	C2	C10	109.377	C8	C2	H12	109.565
C8	C4	C9	109.377	C8	C4	H14	109.565
C9	C1	H11	109.565	C9	C4	H14	109.565
C10	C2	H12	109.565	C10	C3	H13	109.565
H15	C9	H16	108.043	H17	C10	H18	108.043
H19	C7	H20	108.043	H21	C8	H22	108.043
H23	C5	H24	108.043	H25	C6	H26	108.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: MP2/3-21G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)